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fix for Simint memory requirements https://github.com/nwchemgit/nwchem/issues/372

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edoapra 2021-05-13 10:31:36 -07:00
parent 42bd5a26a0
commit 56875e03d1
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1 changed files with 7 additions and 6 deletions
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13
src/NWints/simint/source/nwcsim_facef90.F
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@ -102,6 +102,7 @@ c
& call errquit(pname//'Exiting ',8, BASIS_ERR)
if (.not. geom_cent_get(geom, iat, tag,
& coord, q))call errquit
& (pname//'Exiting ',9, GEOM_ERR)
nwcsim_noshell(bas)=nwcsim_noshell(bas)+1
call simint_initialize_shell(
S smnt_sh(nwcsim_noshell(bas),bas))
@ -124,10 +125,10 @@ c dummy shell for 3c-
c
c memory allocation
c
isz_2e4c = max(isz_2e4c,
S simint_eri_worksize(num_der, max_ang))
C simint_eri_workmem gives the minimum size of the workspace required in bytes
mem_2e4c = max(mem_2e4c,
S simint_eri_workmem(num_der, max_ang))
S simint_eri_workmem(num_der, max_ang))/
M MA_sizeof(MT_INT,1,MT_BYTE)
enddo ! basis loop
endif
c
@ -136,16 +137,16 @@ cedo call simint_normalize_shells(nwcsim_noshell,smnt_sh)
c SIMINT_PRIM_SCREEN_STAT needs 4 more doubles
c isz_2e4c = isz_2e4c + 4
c
call util_align(isz_2e4c,SIMINT_SIMD_LEN)
call util_align(mem_2e4c,SIMINT_SIMD_LEN)
c
iszb_2e4c=isz_2e4c
c iszb_2e4c=isz_2e4c
if(num_der.eq.1) then
memb_2e4c = mem_2e4c + mem_2e4c/5
else
memb_2e4c = mem_2e4c + mem_2e4c/10 ! +10% to be safe
endif
call util_align(isz_2e4c,SIMINT_SIMD_LEN)
call util_align(mem_2e4c,SIMINT_SIMD_LEN)
call util_align(memb_2e4c,SIMINT_SIMD_LEN)
mem_2e3c = mem_2e4c
mem_2e2c = mem_2e4c